792
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.41Å | 1.45Å | Aromatic |
| C2 | N21 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.44Å | Aromatic |
| C3 | C23 | sing | 1.46Å | 1.45Å | Aromatic |
| C5 | C4 | doub | 1.37Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C48 | C5 | sing | 1.51Å | 1.47Å | |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N27 | S7 | sing | 1.66Å | 1.64Å | |
| O20 | S7 | doub | 1.42Å | 1.44Å | |
| S7 | C8 | sing | 1.76Å | 1.79Å | |
| S7 | O19 | doub | 1.42Å | 1.43Å | |
| C9 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.44Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | O14 | sing | 1.36Å | 1.42Å | |
| C11 | C12 | sing | 1.39Å | 1.45Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O14 | C15 | sing | 1.43Å | 1.45Å | |
| C15 | C16 | sing | 1.47Å | 1.49Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | C17 | trip | 1.17Å | 1.19Å | |
| C17 | C18 | sing | 1.47Å | 1.46Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C22 | N21 | sing | 1.37Å | 1.36Å | Aromatic |
| C23 | C22 | doub | 1.34Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.51Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.57Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.51Å | 1.52Å | |
| C25 | N27 | sing | 1.46Å | 1.47Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| O29 | C26 | doub | 1.21Å | 1.23Å | |
| C26 | O28 | sing | 1.34Å | 1.23Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å | |
| C48 | H48 | sing | 1.09Å | 1.10Å | |
| C48 | H48A | sing | 1.09Å | 1.10Å | |
| C48 | H48B | sing | 1.09Å | 1.10Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 119.2° | 119.8° |
| C6 | C1 | H1 | 120.3° | 120.1° |
| C1 | C6 | C5 | 120.1° | 120.7° |
| C1 | C6 | H6 | 119.9° | 119.7° |
| C2 | C1 | H1 | 120.4° | 120.1° |
| C1 | C2 | C3 | 120.7° | 119.4° |
| C1 | C2 | N21 | 132.5° | 133.5° |
| C3 | C2 | N21 | 106.8° | 107.1° |
| C2 | C3 | C4 | 119.4° | 119.9° |
| C2 | C3 | C23 | 107.4° | 106.1° |
| C2 | N21 | C22 | 109.7° | 109.9° |
| C2 | N21 | HN21 | 125.2° | 125.0° |
| C4 | C3 | C23 | 133.2° | 134.0° |
| C3 | C4 | C5 | 119.6° | 119.8° |
| C3 | C4 | H4 | 120.2° | 120.1° |
| C3 | C23 | C22 | 104.8° | 107.0° |
| C3 | C23 | C24 | 128.3° | 126.5° |
| C5 | C4 | H4 | 120.2° | 120.1° |
| C4 | C5 | C48 | 119.1° | 119.7° |
| C4 | C5 | C6 | 121.0° | 120.5° |
| C48 | C5 | C6 | 119.8° | 119.8° |
| C5 | C48 | H48 | 109.5° | 109.5° |
| C5 | C48 | H48A | 109.5° | 109.4° |
| C5 | C48 | H48B | 109.5° | 109.5° |
| C5 | C6 | H6 | 120.0° | 119.6° |
| N27 | S7 | O20 | 108.2° | 106.4° |
| N27 | S7 | C8 | 110.6° | 107.2° |
| N27 | S7 | O19 | 107.3° | 106.4° |
| S7 | N27 | C25 | 122.5° | 120.0° |
| S7 | N27 | HN27 | 105.3° | 119.9° |
| O20 | S7 | C8 | 107.5° | 106.4° |
| O20 | S7 | O19 | 115.5° | 123.2° |
| C8 | S7 | O19 | 107.8° | 106.4° |
| S7 | C8 | C9 | 119.7° | 120.0° |
| S7 | C8 | C13 | 119.3° | 119.9° |
| C9 | C8 | C13 | 121.0° | 120.1° |
| C8 | C9 | C10 | 119.8° | 120.1° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C8 | C13 | C12 | 119.3° | 120.1° |
| C8 | C13 | H13 | 120.3° | 119.9° |
| C10 | C9 | H9 | 120.1° | 119.9° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C9 | C10 | H10 | 120.0° | 120.1° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | O14 | 116.1° | 120.1° |
| C10 | C11 | C12 | 120.4° | 119.9° |
| O14 | C11 | C12 | 123.5° | 120.0° |
| C11 | O14 | C15 | 118.5° | 117.0° |
| C11 | C12 | C13 | 119.5° | 119.9° |
| C11 | C12 | H12 | 120.3° | 120.1° |
| C13 | C12 | H12 | 120.3° | 120.0° |
| C12 | C13 | H13 | 120.4° | 120.0° |
| O14 | C15 | C16 | 111.9° | 109.5° |
| O14 | C15 | H15 | 108.7° | 109.5° |
| O14 | C15 | H15A | 108.1° | 109.5° |
| C16 | C15 | H15 | 108.7° | 109.4° |
| C16 | C15 | H15A | 108.1° | 109.5° |
| C15 | C16 | C17 | 178.3° | 180.0° |
| H15 | C15 | H15A | 111.4° | 109.5° |
| C16 | C17 | C18 | 179.2° | 180.0° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H18A | 109.5° | 109.4° |
| C17 | C18 | H18B | 109.4° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.4° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| N21 | C22 | C23 | 111.3° | 109.9° |
| N21 | C22 | H22 | 124.4° | 125.0° |
| C22 | N21 | HN21 | 125.1° | 125.1° |
| C23 | C22 | H22 | 124.4° | 125.0° |
| C22 | C23 | C24 | 126.9° | 126.5° |
| C23 | C24 | C25 | 115.8° | 109.5° |
| C23 | C24 | H24 | 107.4° | 109.5° |
| C23 | C24 | H24A | 106.0° | 109.4° |
| C25 | C24 | H24 | 107.4° | 109.5° |
| C25 | C24 | H24A | 106.0° | 109.5° |
| C24 | C25 | C26 | 113.0° | 109.5° |
| C24 | C25 | N27 | 110.0° | 109.5° |
| C24 | C25 | H25 | 107.5° | 109.5° |
| H24 | C24 | H24A | 114.5° | 109.5° |
| C26 | C25 | N27 | 111.9° | 109.5° |
| C26 | C25 | H25 | 105.4° | 109.5° |
| C25 | C26 | O29 | 118.2° | 120.0° |
| C25 | C26 | O28 | 118.9° | 120.0° |
| N27 | C25 | H25 | 108.7° | 109.5° |
| C25 | N27 | HN27 | 105.3° | 120.1° |
| O29 | C26 | O28 | 122.9° | 120.0° |
| C26 | O28 | HO28 | 109.5° | 117.0° |
| H48 | C48 | H48A | 109.5° | 109.5° |
| H48 | C48 | H48B | 109.4° | 109.5° |
| H48A | C48 | H48B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | N21 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | C48 | 180.0° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C2 | C3 | N21 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | C23 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.5° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C1 | C2 | N21 | C22 | 180.0° | 180.0° |
| C1 | C2 | N21 | HN21 | 0.1° | 0.0° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | N21 | 0.0° | 0.0° |
| H1 | C1 | C6 | C5 | 180.0° | 179.8° |
| H1 | C1 | C6 | H6 | 0.0° | 0.3° |
| C2 | C3 | C4 | C23 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | N21 | C22 | 0.0° | 0.0° |
| C2 | C3 | C23 | C22 | 0.1° | 0.0° |
| C2 | C3 | C23 | C24 | 179.8° | 180.0° |
| C3 | C2 | N21 | HN21 | 180.0° | 180.0° |
| N21 | C2 | C3 | C4 | 180.0° | 180.0° |
| N21 | C2 | C3 | C23 | 0.0° | 0.0° |
| C2 | N21 | C22 | HN21 | 180.0° | 180.0° |
| C2 | N21 | C22 | C23 | 0.1° | 0.0° |
| C2 | N21 | C22 | H22 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C48 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.2° |
| C4 | C3 | C23 | C22 | 180.0° | 180.0° |
| C4 | C3 | C23 | C24 | 0.2° | 0.1° |
| C23 | C3 | C4 | C5 | 179.9° | 179.9° |
| C23 | C3 | C4 | H4 | 0.1° | 0.0° |
| C3 | C23 | C22 | N21 | 0.1° | 0.0° |
| C3 | C23 | C22 | C24 | 179.9° | 179.9° |
| C3 | C23 | C22 | H22 | 179.8° | 180.0° |
| C3 | C23 | C24 | C25 | 87.5° | 85.0° |
| C3 | C23 | C24 | H24 | 32.5° | 155.0° |
| C3 | C23 | C24 | H24A | 155.4° | 35.0° |
| C4 | C5 | C48 | C6 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C48 | H48 | 113.8° | 90.0° |
| C4 | C5 | C48 | H48A | 126.2° | 150.0° |
| C4 | C5 | C48 | H48B | 6.2° | 30.0° |
| H4 | C4 | C5 | C48 | 0.1° | 0.0° |
| H4 | C4 | C5 | C6 | 179.9° | 179.7° |
| C48 | C5 | C6 | H6 | 0.0° | 0.2° |
| C5 | C48 | H48 | H48A | 120.0° | 120.0° |
| C5 | C48 | H48 | H48B | 120.0° | 120.0° |
| C5 | C48 | H48A | H48B | 120.0° | 120.0° |
| C6 | C5 | C48 | H48 | 66.2° | 89.8° |
| C6 | C5 | C48 | H48A | 53.8° | 30.3° |
| C6 | C5 | C48 | H48B | 173.8° | 150.2° |
| N27 | S7 | O20 | C8 | 119.5° | 114.1° |
| N27 | S7 | O20 | O19 | 120.2° | 122.9° |
| N27 | S7 | C8 | O19 | 117.0° | 113.5° |
| N27 | S7 | C8 | C9 | 96.2° | 89.7° |
| N27 | S7 | C8 | C13 | 84.1° | 90.0° |
| S7 | N27 | C25 | C24 | 137.6° | 145.0° |
| S7 | N27 | C25 | C26 | 96.0° | 95.0° |
| S7 | N27 | C25 | HN27 | 120.0° | 180.0° |
| S7 | N27 | C25 | H25 | 20.1° | 25.0° |
| O20 | S7 | C8 | O19 | 125.1° | 133.0° |
| O20 | S7 | C8 | C9 | 21.7° | 156.7° |
| O20 | S7 | C8 | C13 | 158.0° | 23.6° |
| O20 | S7 | N27 | C25 | 53.1° | 178.6° |
| O20 | S7 | N27 | HN27 | 173.1° | 1.4° |
| S7 | C8 | C9 | C13 | 179.7° | 179.7° |
| S7 | C8 | C9 | C10 | 179.7° | 180.0° |
| S7 | C8 | C9 | H9 | 0.3° | 0.0° |
| S7 | C8 | C13 | C12 | 179.6° | 179.7° |
| S7 | C8 | C13 | H13 | 0.4° | 0.0° |
| C8 | S7 | N27 | C25 | 64.3° | 65.0° |
| C8 | S7 | N27 | HN27 | 55.7° | 115.0° |
| O19 | S7 | C8 | C9 | 146.8° | 23.8° |
| O19 | S7 | C8 | C13 | 32.9° | 156.5° |
| O19 | S7 | N27 | C25 | 178.3° | 48.5° |
| O19 | S7 | N27 | HN27 | 61.7° | 131.5° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C8 | C13 | C12 | 0.2° | 0.5° |
| C9 | C8 | C13 | H13 | 179.9° | 179.8° |
| C13 | C8 | C9 | C10 | 0.1° | 0.3° |
| C13 | C8 | C9 | H9 | 179.9° | 179.7° |
| C8 | C13 | C12 | C11 | 0.1° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.7° |
| C8 | C13 | C12 | H12 | 179.9° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | O14 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| H9 | C9 | C10 | C11 | 179.9° | 180.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| C10 | C11 | O14 | C12 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C10 | C11 | O14 | C15 | 137.1° | 180.0° |
| H10 | C10 | C11 | O14 | 0.1° | 0.1° |
| H10 | C10 | C11 | C12 | 179.8° | 180.0° |
| O14 | C11 | C12 | C13 | 180.0° | 179.8° |
| O14 | C11 | C12 | H12 | 0.0° | 0.0° |
| C11 | O14 | C15 | C16 | 78.1° | 180.0° |
| C11 | O14 | C15 | H15 | 41.8° | 60.0° |
| C11 | O14 | C15 | H15A | 162.9° | 60.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | H13 | 179.9° | 179.8° |
| C12 | C11 | O14 | C15 | 43.0° | 0.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| O14 | C15 | C16 | H15 | 120.0° | 120.0° |
| O14 | C15 | C16 | H15A | 119.0° | 120.0° |
| O14 | C15 | H15 | H15A | 119.0° | 120.0° |
| O14 | C15 | C16 | C17 | 156.5° | 150.6° |
| C16 | C15 | H15 | H15A | 119.0° | 120.0° |
| C15 | C16 | C17 | C18 | 4.8° | 56.8° |
| H15 | C15 | C16 | C17 | 36.5° | 30.6° |
| H15A | C15 | C16 | C17 | 84.5° | 89.4° |
| C16 | C17 | C18 | H18 | 151.8° | 86.3° |
| C16 | C17 | C18 | H18A | 31.8° | 153.8° |
| C16 | C17 | C18 | H18B | 88.2° | 33.8° |
| C17 | C18 | H18 | H18A | 120.0° | 119.9° |
| C17 | C18 | H18 | H18B | 120.0° | 120.1° |
| C17 | C18 | H18A | H18B | 120.0° | 120.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| N21 | C22 | C23 | H22 | 180.0° | 180.0° |
| N21 | C22 | C23 | C24 | 179.8° | 179.9° |
| C22 | C23 | C24 | C25 | 92.4° | 94.9° |
| C22 | C23 | C24 | H24 | 147.6° | 25.1° |
| C22 | C23 | C24 | H24A | 24.8° | 145.0° |
| C23 | C22 | N21 | HN21 | 179.9° | 180.0° |
| H22 | C22 | C23 | C24 | 0.3° | 0.0° |
| H22 | C22 | N21 | HN21 | 0.1° | 0.0° |
| C23 | C24 | C25 | H24 | 120.0° | 120.0° |
| C23 | C24 | C25 | H24A | 117.1° | 120.0° |
| C23 | C24 | H24 | H24A | 117.4° | 119.9° |
| C23 | C24 | C25 | C26 | 61.7° | 175.0° |
| C23 | C24 | C25 | N27 | 64.1° | 65.0° |
| C23 | C24 | C25 | H25 | 177.6° | 55.0° |
| C25 | C24 | H24 | H24A | 117.4° | 120.1° |
| C24 | C25 | C26 | N27 | 124.8° | 120.0° |
| C24 | C25 | C26 | H25 | 117.2° | 120.0° |
| C24 | C25 | N27 | H25 | 117.5° | 120.0° |
| C24 | C25 | C26 | O29 | 83.1° | 120.0° |
| C24 | C25 | C26 | O28 | 96.7° | 60.0° |
| C24 | C25 | N27 | HN27 | 102.4° | 35.0° |
| H24 | C24 | C25 | C26 | 58.2° | 65.0° |
| H24 | C24 | C25 | N27 | 175.9° | 55.0° |
| H24 | C24 | C25 | H25 | 57.7° | 175.0° |
| H24A | C24 | C25 | C26 | 178.9° | 55.0° |
| H24A | C24 | C25 | N27 | 53.0° | 175.0° |
| H24A | C24 | C25 | H25 | 65.2° | 64.9° |
| C26 | C25 | N27 | H25 | 116.1° | 120.0° |
| C25 | C26 | O29 | O28 | 179.8° | 180.0° |
| C26 | C25 | N27 | HN27 | 24.0° | 85.0° |
| C25 | C26 | O28 | HO28 | 179.8° | 179.9° |
| N27 | C25 | C26 | O29 | 152.1° | 0.0° |
| N27 | C25 | C26 | O28 | 28.1° | 180.0° |
| H25 | C25 | C26 | O29 | 34.1° | 120.0° |
| H25 | C25 | C26 | O28 | 146.1° | 59.9° |
| H25 | C25 | N27 | HN27 | 140.1° | 155.0° |
| O29 | C26 | O28 | HO28 | 0.0° | 0.1° |
| H48 | C48 | H48A | H48B | 120.0° | 120.0° |
